GENERAL INFO

Title: 000189307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1088.68012607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8381 -5.1711 1.4031 5.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3489 -150.5997 -129.6959 -6.3291 -2.5055 5.0048

JOB |

Energies

Energy Value Units
SCF Done: -1088.68010501 Eh
Zero-point correction 0.335932 Eh
Thermal correction to Energy 0.354434 Eh
Thermal correction to Enthalpy 0.355378 Eh
Thermal correction to Gibbs Free Energy 0.290180 Eh
Sum of electronic and zero-point Energies -1088.344173 Eh
Sum of electronic and thermal Energies -1088.325671 Eh
Sum of electronic and thermal Enthalpies -1088.324727 Eh
Sum of electronic and thermal Free Energies -1088.389925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6965 -5.1619 -1.5100 5.4231

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0975 -151.1346 -129.9814 6.3006 -2.2490 -5.3603

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